5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N,N-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 517229
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)C
• InChI: InChI=1S/C22H23N5O/c1-26(2)21(28)18-13-24-27(20(18)15-10-11-15)22-23-12-16-8-5-7-14-6-3-4-9-17(14)19(16)25-22/h3-4,6,9,12-13,15H,5,7-8,10-11H2,1-2H3
• InChIKey: OGNXBBXBQRWUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N,N-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N,N-dimethylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N,N-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7764175
• LogD (pH = 7.4): 3.7764242
• Log P: 3.7764242
• 摩尔折射率: 109.8903 cm^3
• 极化性: 41.783707 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -5.34
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3